1-[(5-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea

• ChemBase编号: 583043
• 分子式: C15H20N10O
• 平均质量: 356.3857
• 单一同位素质量: 356.18215531
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C15H20N10O/c1-23(2)15(26)17-6-9-5-10-8-24(3-4-25(10)22-9)13-11-7-18-21-12(11)19-14(16)20-13/h5,7H,3-4,6,8H2,1-2H3,(H,17,26)(H3,16,18,19,20,21)
• InChIKey: XLUOBHQVBQHBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• IUPAC传统名: 1-[(5-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• 别名: N'-{[5-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 5.57558
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5304029
• LogD (pH = 7.4): -1.2177459
• Log P: -0.6666763
• 摩尔折射率: 109.3681 cm^3
• 极化性: 35.367012 Å^3
• 极化表面积: 133.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.91
• LOG S: -1.48
• 极化表面积: 133.88 Å^2
• 可自由旋转的化学键: 3